[Pw_forum] Error while running metadynamics.

[K.Hari Krishna Reddy]

Hi
I'm doing metadynamics on dimethyl-ether(as a test case) using the pwscf
code(-3.1.1 version). The following are some details from the input file

COLLECTIVE_VARS
6
"distance"  1   2
"distance"  2   3
"distance"  3   1
"distance"  1   5
"distance"  1   4
"distance"  1   6
.....................

ATOMIC_POSITIONS { angstrom }
C       -1.171165000     -0.196607000      0.000000000
O        0.000000000      0.587847000      0.000000000
C        1.174595000     -0.195947000      0.000000000
H       -1.242668000     -0.832333000      0.897697000
H       -1.242668000     -0.832333000     -0.897697000
H       -2.020165000      0.493833000      0.000000000
H        1.231895000     -0.836253000     -0.896096000
H        1.231895000     -0.836253000      0.896096000
H        2.021127000      0.495894000      0.000000000

While running the calculation is stopped showing the following error message

" from check_constraint : error #         1
     on some constraint g = 0 is not satisfied"

am a beginner in running dynamics..could anybody help me regarding this
case. And I also want some explanation regarding the keyword "delta_t" in
the name list &IONS.
Thank You

-- 
K.Hari Krishna Reddy (Int.Ph.D)
Prof. E.D.Jemmis' group (080-22933348)
Inorganic and Physical Chemistry
Indian Institute of Science